(2Z,5E)-6-[4-(4-fluorobenzoyl)-1-phenylpyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoic acid

C23H16FNO5 — CID 118733600

IUPAC(2Z,5E)-6-[4-(4-fluorobenzoyl)-1-phenylpyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoic acid
SMILESO=C(/C=C(\O)C(=O)O)/C=C/c1cc(C(=O)c2ccc(F)cc2)cn1-c1ccccc1
InChIInChI=1S/C23H16FNO5/c24-17-8-6-15(7-9-17)22(28)16-12-19(10-11-20(26)13-21(27)23(29)30)25(14-16)18-4-2-1-3-5-18/h1-14,27H,(H,29,30)/b11-10+,21-13-
InChIKeyDXHNHUQTOPCXAG-SNTPLNSLSA-N
MW405.38 g/mol
LogP3.96
Rot. Bonds7

About (2Z,5E)-6-[4-(4-fluorobenzoyl)-1-phenylpyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoic acid

(2Z,5E)-6-[4-(4-fluorobenzoyl)-1-phenylpyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoic acid (PubChem CID 118733600) has the molecular formula C23H16FNO5 and a molecular weight of 405.38 g/mol. Its IUPAC name is (2Z,5E)-6-[4-(4-fluorobenzoyl)-1-phenylpyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoic acid.

Molecular Properties

Compound Name(2Z,5E)-6-[4-(4-fluorobenzoyl)-1-phenylpyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoic acid
PubChem CID118733600
Molecular FormulaC23H16FNO5
Molecular Weight405.38 g/mol
Exact Mass405.10
IUPAC Name(2Z,5E)-6-[4-(4-fluorobenzoyl)-1-phenylpyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoic acid
SMILESO=C(/C=C(\O)C(=O)O)/C=C/c1cc(C(=O)c2ccc(F)cc2)cn1-c1ccccc1
InChIInChI=1S/C23H16FNO5/c24-17-8-6-15(7-9-17)22(28)16-12-19(10-11-20(26)13-21(27)23(29)30)25(14-16)18-4-2-1-3-5-18/h1-14,27H,(H,29,30)/b11-10+,21-13-
InChIKeyDXHNHUQTOPCXAG-SNTPLNSLSA-N
XLogP3.96
TPSA96.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.38
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z,5E)-6-[4-(4-fluorobenzoyl)-1-phenylpyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoic acid?
The IUPAC name of (2Z,5E)-6-[4-(4-fluorobenzoyl)-1-phenylpyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoic acid (CID 118733600) is (2Z,5E)-6-[4-(4-fluorobenzoyl)-1-phenylpyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoic acid.
What is the SMILES notation for (2Z,5E)-6-[4-(4-fluorobenzoyl)-1-phenylpyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoic acid?
The canonical SMILES for (2Z,5E)-6-[4-(4-fluorobenzoyl)-1-phenylpyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoic acid is O=C(/C=C(\O)C(=O)O)/C=C/c1cc(C(=O)c2ccc(F)cc2)cn1-c1ccccc1.
What is the InChIKey of (2Z,5E)-6-[4-(4-fluorobenzoyl)-1-phenylpyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoic acid?
The InChIKey is DXHNHUQTOPCXAG-SNTPLNSLSA-N. The full InChI is InChI=1S/C23H16FNO5/c24-17-8-6-15(7-9-17)22(28)16-12-19(10-11-20(26)13-21(27)23(29)30)25(14-16)18-4-2-1-3-5-18/h1-14,27H,(H,29,30)/b11-10+,21-13-.
What are the key properties of (2Z,5E)-6-[4-(4-fluorobenzoyl)-1-phenylpyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoic acid?
(2Z,5E)-6-[4-(4-fluorobenzoyl)-1-phenylpyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoic acid has a molecular weight of 405.38 g/mol, XLogP of 3.96, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,5E)-6-[4-(4-fluorobenzoyl)-1-phenylpyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoic acid is sourced from PubChem (CID 118733600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).